CID 3072754

1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(4-chlorophenylmethylthio)-2-hydroxypropyl)piperazine

Structural Information

Molecular Formula
C30H35ClF2N2OS
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSCC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C30H35ClF2N2OS/c31-26-9-3-23(4-10-26)21-37-22-29(36)20-35-18-16-34(17-19-35)15-1-2-30(24-5-11-27(32)12-6-24)25-7-13-28(33)14-8-25/h3-14,29-30,36H,1-2,15-22H2
InChIKey
VJPMOOUZBXJLTM-UHFFFAOYSA-N
Compound name
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-[(4-chlorophenyl)methylsulfanyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

544.21265 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.21993 229.6
[M+Na]+ 567.20187 242.0
[M+NH4]+ 562.24647 235.4
[M+K]+ 583.17581 230.0
[M-H]- 543.20537 233.9
[M+Na-2H]- 565.18732 236.6
[M]+ 544.21210 233.3
[M]- 544.21320 233.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe